N,N,4-trimethyl-3-({methyl[2-(pyrrolidin-1-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 775287
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCN1CCCC1)C)C
• Canonical SMILES: CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CCN1CCCC1
• InChI: InChI=1S/C21H32N4O3/c1-22(2)21(27)16-7-8-19-18(13-16)24(4)17(15-28-19)14-20(26)23(3)11-12-25-9-5-6-10-25/h7-8,13,17H,5-6,9-12,14-15H2,1-4H3
• InChIKey: QSBYEXUQUQTNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({methyl[2-(pyrrolidin-1-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({methyl[2-(pyrrolidin-1-yl)ethyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-{2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1391394
• LogD (pH = 7.4): -0.435273
• Log P: 0.88970053
• 摩尔折射率: 111.4825 cm^3
• 极化性: 42.044537 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.64
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6